The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and Wolniewicz. near the equilibrium separation but in relatively poor accord at moderately large internuclear separations . A scaling of the energy and length to fit the exact curve at its minimum did not ameliorate the situation . For the H2 isoelectronic sequence it was found that scaling the H2 optimized orbital exponent by z and the internuclear distance by Z allowed the prediction of the fully optimized energy of other members of the sequence to within ( at worst ) 1%.
","abstract_html":"<p>The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and Wolniewicz. near the equilibrium separation but in relatively poor accord at moderately large internuclear separations . A scaling of the energy and length to fit the exact curve at its minimum did not ameliorate the situation . For the H2 isoelectronic sequence it was found that scaling the H2 optimized orbital exponent by z and the internuclear distance by Z allowed the prediction of the fully optimized energy of other members of the sequence to within ( at worst ) 1%.</p>","abstract_has_math":false,"creators":["Brenner, Stephen Louis"],"institution":null,"degree_name":null,"degree_level":"Thesis","degree_discipline":"Mathematical Sciences","degree_department":null,"school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1969,"date_issued":"1969-05-29T07:00:00Z","date_published":"1969-05-29T07:00:00Z","updated_at":"2026-07-24T01:10:09Z","subjects":[],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://orb.binghamton.edu/dissertation_and_theses/116","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:creator","label":"Author","values":["Brenner, Stephen Louis"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"thesis:degree_discipline","label":"Discipline","values":["Mathematical Sciences"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://orb.binghamton.edu/dissertation_and_theses/116"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and Wolniewicz. near the equilibrium separation but in relatively poor accord at moderately large internuclear separations . A scaling of the energy and length to fit the exact curve at its minimum did not ameliorate the situation . For the H2 isoelectronic sequence it was found that scaling the H2 optimized orbital exponent by z and the internuclear distance by Z allowed the prediction of the fully optimized energy of other members of the sequence to within ( at worst ) 1%.
"]},{"key":"dc:title","label":"Title","values":["A gaussian wavefunction for the isoelectronic sequence of two-electron homonuclear diatomic molecules"]}]}],"canonical_facts":{"dc:creator":["Brenner, Stephen Louis"],"dc:description.abstract":["The Gaussian wavefunctions recently reported by Kim an d Hirschfelder were found to be in error due t o incorrect formulas for two integrals . The interaction potentials calculated in terms of t he corrected wave-f unctions are found to be in reasonable accord with the exact results of Kolos and Wolniewicz. near the equilibrium separation but in relatively poor accord at moderately large internuclear separations . A scaling of the energy and length to fit the exact curve at its minimum did not ameliorate the situation . For the H2 isoelectronic sequence it was found that scaling the H2 optimized orbital exponent by z and the internuclear distance by Z allowed the prediction of the fully optimized energy of other members of the sequence to within ( at worst ) 1%.
"],"dc:identifier":["https://orb.binghamton.edu/dissertation_and_theses/116"],"dc:title":["A gaussian wavefunction for the isoelectronic sequence of two-electron homonuclear diatomic molecules"],"thesis:degree_discipline":["Mathematical Sciences"],"thesis:degree_level":["Thesis"]},"updated_at":"2026-07-24T01:10:09Z"}